Natural Product: NPC471941

Natural Product ID:  NPC471941
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H22O3
Standard InCHIKey:  LUADJIBUFOIMNV-HTSBLVJZSA-N
Standard InCHI:  InChI=1S/C15H22O3/c1-9-4-5-11-10(9)6-15(18)12(17)7-13(11,2)14(15,3)8-16/h5,9-10,16,18H,4,6-8H2,1-3H3/t9-,10-,13+,14?,15-/m0/s1
Canonical SMILES:  OCC1(C)[C@]2(O)C[C@@H]3C(=CC[C@@H]3C)[C@@]1(C)CC2=O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota roots PMID[24931277]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 = 1951 nM 8496705

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC471941 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8587 High Similarity NPC49371
0.8495 Intermediate Similarity NPC18509
0.8333 Intermediate Similarity NPC310010
0.8333 Intermediate Similarity NPC326627
0.8316 Intermediate Similarity NPC144956
0.8261 Intermediate Similarity NPC233118
0.8247 Intermediate Similarity NPC191892
0.8152 Intermediate Similarity NPC168027
0.8152 Intermediate Similarity NPC185936
0.8132 Intermediate Similarity NPC76879
0.8125 Intermediate Similarity NPC474720
0.809 Intermediate Similarity NPC36350
0.809 Intermediate Similarity NPC474218
0.8068 Intermediate Similarity NPC64600
0.8061 Intermediate Similarity NPC311612
0.8061 Intermediate Similarity NPC117185
0.8043 Intermediate Similarity NPC171441
0.8041 Intermediate Similarity NPC237190
0.8022 Intermediate Similarity NPC328539
0.8 Intermediate Similarity NPC192428
0.8 Intermediate Similarity NPC20688
0.8 Intermediate Similarity NPC327115
0.8 Intermediate Similarity NPC476043
0.8 Intermediate Similarity NPC165873
0.798 Intermediate Similarity NPC137657
0.7978 Intermediate Similarity NPC237712
0.7978 Intermediate Similarity NPC144258
0.7978 Intermediate Similarity NPC82902
0.7959 Intermediate Similarity NPC87351
0.7938 Intermediate Similarity NPC15390
0.7935 Intermediate Similarity NPC474245
0.7935 Intermediate Similarity NPC477943
0.7935 Intermediate Similarity NPC275740
0.7935 Intermediate Similarity NPC86319
0.7917 Intermediate Similarity NPC470834
0.7912 Intermediate Similarity NPC472497
0.7912 Intermediate Similarity NPC472484
0.7912 Intermediate Similarity NPC472482
0.7912 Intermediate Similarity NPC472481
0.7907 Intermediate Similarity NPC19443
0.79 Intermediate Similarity NPC196528
0.7879 Intermediate Similarity NPC111323
0.7865 Intermediate Similarity NPC474748
0.7865 Intermediate Similarity NPC476082
0.7865 Intermediate Similarity NPC278648
0.7849 Intermediate Similarity NPC126993
0.7843 Intermediate Similarity NPC214644
0.7835 Intermediate Similarity NPC191565
0.7826 Intermediate Similarity NPC143767
0.7826 Intermediate Similarity NPC131470
0.7826 Intermediate Similarity NPC477710
0.7826 Intermediate Similarity NPC193360
0.7822 Intermediate Similarity NPC44063
0.7822 Intermediate Similarity NPC185
0.7805 Intermediate Similarity NPC475952
0.7802 Intermediate Similarity NPC469994
0.7802 Intermediate Similarity NPC472494
0.7802 Intermediate Similarity NPC472491
0.7802 Intermediate Similarity NPC51014
0.7778 Intermediate Similarity NPC321187
0.7778 Intermediate Similarity NPC470840
0.7778 Intermediate Similarity NPC58841
0.7778 Intermediate Similarity NPC477915
0.7778 Intermediate Similarity NPC329043
0.7778 Intermediate Similarity NPC161423
0.7778 Intermediate Similarity NPC227064
0.7755 Intermediate Similarity NPC83709
0.7753 Intermediate Similarity NPC193347
0.7742 Intermediate Similarity NPC472971
0.7742 Intermediate Similarity NPC472970
0.7742 Intermediate Similarity NPC119416
0.7742 Intermediate Similarity NPC2983
0.7732 Intermediate Similarity NPC190554
0.7727 Intermediate Similarity NPC164999
0.7723 Intermediate Similarity NPC257353
0.7717 Intermediate Similarity NPC317590
0.7717 Intermediate Similarity NPC90652
0.7717 Intermediate Similarity NPC472495
0.7708 Intermediate Similarity NPC259286
0.7708 Intermediate Similarity NPC473170
0.7708 Intermediate Similarity NPC472485
0.7708 Intermediate Similarity NPC472932
0.77 Intermediate Similarity NPC168575
0.77 Intermediate Similarity NPC140723
0.7692 Intermediate Similarity NPC43775
0.7692 Intermediate Similarity NPC469948
0.7692 Intermediate Similarity NPC202868
0.7684 Intermediate Similarity NPC477520
0.7684 Intermediate Similarity NPC12722
0.7684 Intermediate Similarity NPC125180
0.7684 Intermediate Similarity NPC470376
0.7684 Intermediate Similarity NPC470375
0.7684 Intermediate Similarity NPC69454
0.7684 Intermediate Similarity NPC472930
0.767 Intermediate Similarity NPC2766
0.7667 Intermediate Similarity NPC118800
0.7667 Intermediate Similarity NPC472498
0.766 Intermediate Similarity NPC46758
0.766 Intermediate Similarity NPC320026
0.766 Intermediate Similarity NPC183283
0.766 Intermediate Similarity NPC477711
0.766 Intermediate Similarity NPC134321
0.766 Intermediate Similarity NPC129913
0.766 Intermediate Similarity NPC128672
0.7653 Intermediate Similarity NPC147954
0.7647 Intermediate Similarity NPC477916
0.7647 Intermediate Similarity NPC43285
0.7647 Intermediate Similarity NPC58370
0.7647 Intermediate Similarity NPC83744
0.7634 Intermediate Similarity NPC310752
0.7634 Intermediate Similarity NPC292491
0.7634 Intermediate Similarity NPC328313
0.7634 Intermediate Similarity NPC474677
0.7634 Intermediate Similarity NPC471722
0.7634 Intermediate Similarity NPC470417
0.7634 Intermediate Similarity NPC472483
0.7634 Intermediate Similarity NPC53911
0.7629 Intermediate Similarity NPC173272
0.7629 Intermediate Similarity NPC96859
0.7629 Intermediate Similarity NPC249954
0.7629 Intermediate Similarity NPC305483
0.7629 Intermediate Similarity NPC477853
0.7629 Intermediate Similarity NPC328162
0.7624 Intermediate Similarity NPC29705
0.7624 Intermediate Similarity NPC204833
0.7624 Intermediate Similarity NPC209502
0.7619 Intermediate Similarity NPC280782
0.7614 Intermediate Similarity NPC229204
0.7614 Intermediate Similarity NPC215843
0.7609 Intermediate Similarity NPC72133
0.7609 Intermediate Similarity NPC94755
0.7604 Intermediate Similarity NPC111015
0.7604 Intermediate Similarity NPC196485
0.7604 Intermediate Similarity NPC298919
0.7604 Intermediate Similarity NPC209662
0.7604 Intermediate Similarity NPC245972
0.76 Intermediate Similarity NPC185530
0.76 Intermediate Similarity NPC473424
0.7596 Intermediate Similarity NPC235077
0.7586 Intermediate Similarity NPC197659
0.7586 Intermediate Similarity NPC276769
0.7582 Intermediate Similarity NPC59453
0.7582 Intermediate Similarity NPC472480
0.7582 Intermediate Similarity NPC214043
0.7582 Intermediate Similarity NPC146683
0.7582 Intermediate Similarity NPC473246
0.7582 Intermediate Similarity NPC470812
0.7582 Intermediate Similarity NPC221758
0.7582 Intermediate Similarity NPC85774
0.7579 Intermediate Similarity NPC110657
0.7579 Intermediate Similarity NPC154101
0.7579 Intermediate Similarity NPC23434
0.7579 Intermediate Similarity NPC86266
0.7579 Intermediate Similarity NPC212301
0.7579 Intermediate Similarity NPC63748
0.7576 Intermediate Similarity NPC110149
0.7576 Intermediate Similarity NPC112167
0.7576 Intermediate Similarity NPC154072
0.7573 Intermediate Similarity NPC469508
0.7573 Intermediate Similarity NPC329417
0.7556 Intermediate Similarity NPC151519
0.7556 Intermediate Similarity NPC48362
0.7553 Intermediate Similarity NPC97032
0.7553 Intermediate Similarity NPC1015
0.7553 Intermediate Similarity NPC32830
0.7553 Intermediate Similarity NPC54689
0.7553 Intermediate Similarity NPC475921
0.7553 Intermediate Similarity NPC31985
0.7553 Intermediate Similarity NPC474704
0.7551 Intermediate Similarity NPC472689
0.7551 Intermediate Similarity NPC477267
0.7551 Intermediate Similarity NPC472690
0.7551 Intermediate Similarity NPC477268
0.7549 Intermediate Similarity NPC260268
0.7549 Intermediate Similarity NPC476027
0.7549 Intermediate Similarity NPC296945
0.7549 Intermediate Similarity NPC319077
0.7549 Intermediate Similarity NPC149047
0.7549 Intermediate Similarity NPC50692
0.7549 Intermediate Similarity NPC85829
0.7549 Intermediate Similarity NPC97202
0.7549 Intermediate Similarity NPC171137
0.7549 Intermediate Similarity NPC150531
0.7549 Intermediate Similarity NPC152695
0.7549 Intermediate Similarity NPC202167
0.7549 Intermediate Similarity NPC48733
0.7549 Intermediate Similarity NPC214264
0.7549 Intermediate Similarity NPC49958
0.7549 Intermediate Similarity NPC302607
0.7547 Intermediate Similarity NPC108721
0.7547 Intermediate Similarity NPC73300
0.7528 Intermediate Similarity NPC172013
0.7528 Intermediate Similarity NPC233352
0.7528 Intermediate Similarity NPC824
0.7528 Intermediate Similarity NPC472478
0.7528 Intermediate Similarity NPC138492
0.7527 Intermediate Similarity NPC159046
0.7527 Intermediate Similarity NPC472493
0.7527 Intermediate Similarity NPC474684
0.7527 Intermediate Similarity NPC233836

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC471941 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8495 Intermediate Similarity NPD4755 Approved
0.8333 Intermediate Similarity NPD4753 Phase 2
0.8316 Intermediate Similarity NPD4700 Approved
0.8316 Intermediate Similarity NPD4696 Approved
0.8316 Intermediate Similarity NPD5286 Approved
0.8316 Intermediate Similarity NPD5285 Approved
0.8144 Intermediate Similarity NPD5224 Approved
0.8144 Intermediate Similarity NPD5226 Approved
0.8144 Intermediate Similarity NPD4633 Approved
0.8144 Intermediate Similarity NPD5225 Approved
0.8144 Intermediate Similarity NPD5211 Phase 2
0.8085 Intermediate Similarity NPD5210 Approved
0.8085 Intermediate Similarity NPD4629 Approved
0.8061 Intermediate Similarity NPD5174 Approved
0.8061 Intermediate Similarity NPD5175 Approved
0.8041 Intermediate Similarity NPD5223 Approved
0.8 Intermediate Similarity NPD4697 Phase 3
0.798 Intermediate Similarity NPD5141 Approved
0.7978 Intermediate Similarity NPD4197 Approved
0.7935 Intermediate Similarity NPD5328 Approved
0.7921 Intermediate Similarity NPD7320 Approved
0.79 Intermediate Similarity NPD5739 Approved
0.79 Intermediate Similarity NPD7128 Approved
0.79 Intermediate Similarity NPD6675 Approved
0.79 Intermediate Similarity NPD6402 Approved
0.79 Intermediate Similarity NPD4768 Approved
0.79 Intermediate Similarity NPD4767 Approved
0.7889 Intermediate Similarity NPD5329 Approved
0.7879 Intermediate Similarity NPD4754 Approved
0.7872 Intermediate Similarity NPD4202 Approved
0.7843 Intermediate Similarity NPD6373 Approved
0.7843 Intermediate Similarity NPD6372 Approved
0.7822 Intermediate Similarity NPD5701 Approved
0.7822 Intermediate Similarity NPD5697 Approved
0.7812 Intermediate Similarity NPD5221 Approved
0.7812 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD5222 Approved
0.7802 Intermediate Similarity NPD5280 Approved
0.7802 Intermediate Similarity NPD5690 Phase 2
0.7802 Intermediate Similarity NPD3618 Phase 1
0.7802 Intermediate Similarity NPD4694 Approved
0.7778 Intermediate Similarity NPD3133 Approved
0.7778 Intermediate Similarity NPD3665 Phase 1
0.7778 Intermediate Similarity NPD3666 Approved
0.7766 Intermediate Similarity NPD6079 Approved
0.7753 Intermediate Similarity NPD4221 Approved
0.7753 Intermediate Similarity NPD4223 Phase 3
0.7745 Intermediate Similarity NPD4730 Approved
0.7745 Intermediate Similarity NPD6881 Approved
0.7745 Intermediate Similarity NPD4729 Approved
0.7745 Intermediate Similarity NPD6899 Approved
0.7745 Intermediate Similarity NPD5128 Approved
0.7732 Intermediate Similarity NPD5173 Approved
0.7732 Intermediate Similarity NPD6083 Phase 2
0.7732 Intermediate Similarity NPD6084 Phase 2
0.7708 Intermediate Similarity NPD5695 Phase 3
0.7692 Intermediate Similarity NPD6649 Approved
0.7692 Intermediate Similarity NPD6650 Approved
0.767 Intermediate Similarity NPD6014 Approved
0.767 Intermediate Similarity NPD6013 Approved
0.767 Intermediate Similarity NPD6012 Approved
0.7653 Intermediate Similarity NPD5696 Approved
0.7609 Intermediate Similarity NPD5279 Phase 3
0.7596 Intermediate Similarity NPD7102 Approved
0.7596 Intermediate Similarity NPD5247 Approved
0.7596 Intermediate Similarity NPD7290 Approved
0.7596 Intermediate Similarity NPD5250 Approved
0.7596 Intermediate Similarity NPD4634 Approved
0.7596 Intermediate Similarity NPD6883 Approved
0.7596 Intermediate Similarity NPD5249 Phase 3
0.7596 Intermediate Similarity NPD5248 Approved
0.7596 Intermediate Similarity NPD5251 Approved
0.7582 Intermediate Similarity NPD4786 Approved
0.7573 Intermediate Similarity NPD6011 Approved
0.7556 Intermediate Similarity NPD3667 Approved
0.7524 Intermediate Similarity NPD8130 Phase 1
0.7524 Intermediate Similarity NPD6617 Approved
0.7524 Intermediate Similarity NPD5215 Approved
0.7524 Intermediate Similarity NPD5217 Approved
0.7524 Intermediate Similarity NPD5216 Approved
0.7524 Intermediate Similarity NPD6869 Approved
0.7524 Intermediate Similarity NPD6847 Approved
0.7473 Intermediate Similarity NPD4788 Approved
0.7453 Intermediate Similarity NPD8297 Approved
0.7453 Intermediate Similarity NPD6882 Approved
0.7429 Intermediate Similarity NPD5169 Approved
0.7429 Intermediate Similarity NPD5135 Approved
0.7429 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD4138 Approved
0.7419 Intermediate Similarity NPD4689 Approved
0.7419 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD5205 Approved
0.7419 Intermediate Similarity NPD4690 Approved
0.7419 Intermediate Similarity NPD4693 Phase 3
0.7419 Intermediate Similarity NPD4688 Approved
0.7358 Intermediate Similarity NPD5127 Approved
0.7358 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD4139 Approved
0.7253 Intermediate Similarity NPD4692 Approved
0.7248 Intermediate Similarity NPD6274 Approved
0.7234 Intermediate Similarity NPD6098 Approved
0.7222 Intermediate Similarity NPD4632 Approved
0.7216 Intermediate Similarity NPD5281 Approved
0.7216 Intermediate Similarity NPD5284 Approved
0.7172 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD5167 Approved
0.7143 Intermediate Similarity NPD6054 Approved
0.7143 Intermediate Similarity NPD6059 Approved
0.7143 Intermediate Similarity NPD5133 Approved
0.7111 Intermediate Similarity NPD3617 Approved
0.708 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD6015 Approved
0.708 Intermediate Similarity NPD6016 Approved
0.7075 Intermediate Similarity NPD5168 Approved
0.7071 Intermediate Similarity NPD6001 Approved
0.7054 Intermediate Similarity NPD7100 Approved
0.7054 Intermediate Similarity NPD7101 Approved
0.7048 Intermediate Similarity NPD6008 Approved
0.7033 Intermediate Similarity NPD4195 Approved
0.7027 Intermediate Similarity NPD6317 Approved
0.7027 Intermediate Similarity NPD6009 Approved
0.7018 Intermediate Similarity NPD5988 Approved
0.7018 Intermediate Similarity NPD6370 Approved
0.701 Intermediate Similarity NPD6673 Approved
0.701 Intermediate Similarity NPD6904 Approved
0.701 Intermediate Similarity NPD6080 Approved
0.6991 Remote Similarity NPD6319 Approved
0.697 Remote Similarity NPD6399 Phase 3
0.6964 Remote Similarity NPD6313 Approved
0.6964 Remote Similarity NPD6314 Approved
0.6964 Remote Similarity NPD6335 Approved
0.6957 Remote Similarity NPD5368 Approved
0.6957 Remote Similarity NPD7525 Registered
0.6947 Remote Similarity NPD1696 Phase 3
0.6947 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6939 Remote Similarity NPD5207 Approved
0.6939 Remote Similarity NPD4096 Approved
0.6939 Remote Similarity NPD5692 Phase 3
0.693 Remote Similarity NPD6909 Approved
0.693 Remote Similarity NPD6908 Approved
0.6923 Remote Similarity NPD5091 Approved
0.6907 Remote Similarity NPD5737 Approved
0.6907 Remote Similarity NPD6903 Approved
0.6907 Remote Similarity NPD6672 Approved
0.6897 Remote Similarity NPD7492 Approved
0.6889 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6409 Approved
0.6875 Remote Similarity NPD7334 Approved
0.6875 Remote Similarity NPD7146 Approved
0.6875 Remote Similarity NPD5330 Approved
0.6875 Remote Similarity NPD6684 Approved
0.6875 Remote Similarity NPD7521 Approved
0.6869 Remote Similarity NPD5694 Approved
0.6869 Remote Similarity NPD6050 Approved
0.6869 Remote Similarity NPD5693 Phase 1
0.6842 Remote Similarity NPD3668 Phase 3
0.6838 Remote Similarity NPD6616 Approved
0.6818 Remote Similarity NPD4243 Approved
0.6809 Remote Similarity NPD6435 Approved
0.6783 Remote Similarity NPD5983 Phase 2
0.678 Remote Similarity NPD7078 Approved
0.678 Remote Similarity NPD8293 Discontinued
0.6774 Remote Similarity NPD4695 Discontinued
0.6737 Remote Similarity NPD5362 Discontinued
0.6735 Remote Similarity NPD4518 Approved
0.6735 Remote Similarity NPD5208 Approved
0.6735 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6733 Remote Similarity NPD5282 Discontinued
0.6723 Remote Similarity NPD7736 Approved
0.6706 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6705 Remote Similarity NPD4789 Approved
0.6702 Remote Similarity NPD5369 Approved
0.6701 Remote Similarity NPD4623 Approved
0.6701 Remote Similarity NPD4519 Discontinued
0.67 Remote Similarity NPD7515 Phase 2
0.6667 Remote Similarity NPD6924 Approved
0.6667 Remote Similarity NPD4785 Approved
0.6667 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD4784 Approved
0.6667 Remote Similarity NPD6926 Approved
0.6637 Remote Similarity NPD6868 Approved
0.6596 Remote Similarity NPD4748 Discontinued
0.6593 Remote Similarity NPD3703 Phase 2
0.6593 Remote Similarity NPD7339 Approved
0.6593 Remote Similarity NPD4190 Phase 3
0.6593 Remote Similarity NPD6942 Approved
0.6593 Remote Similarity NPD5275 Approved
0.6591 Remote Similarity NPD3698 Phase 2
0.6583 Remote Similarity NPD6033 Approved
0.6559 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6555 Remote Similarity NPD6336 Discontinued
0.6535 Remote Similarity NPD8034 Phase 2
0.6535 Remote Similarity NPD8035 Phase 2
0.6531 Remote Similarity NPD5786 Approved
0.6522 Remote Similarity NPD6933 Approved
0.6517 Remote Similarity NPD4747 Approved
0.6517 Remote Similarity NPD4244 Approved
0.6517 Remote Similarity NPD4245 Approved
0.6514 Remote Similarity NPD6412 Phase 2
0.6505 Remote Similarity NPD1698 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3309440
ZINC  

Physicochemical Properties

Molecular Weight:  250.16
ALogP:  -0.3824
MLogP:  2.78
XLogP:  1.731
# Rotatable Bonds:  6
Polar Surface Area:  57.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  18

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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